Scientific Publications of Jos Aerts
Polymer crystal silverware: a fast method for the prediction of polymer crystal structures
Pol.Bull., 36, 645-652 (1995)
A method is presented for the fast prediction of polymer crystal structures.
From a stable helical conformation of the polymer chain well packed three dimensional periodic
starting structures are generated using an adapted version of M.Blanco's Molecular Silverware algorithm.
These structures are then energy-minimised using classical molecular mechanics methods.
The method only requires a rough estimate of the crystalline density.
No information about crystal class, space group or cell parameters is necessary.
Using these method, possible crystal structures of poly(ethylene ketone), Nylon-6,6 and
poly(ethylene terephthalate) are calculated. Both the alfa- and beta-structures of
poly(ethylene ketone) are correctly predicted.
For Nylon-6,6 the lowest-energy structure obtained corresponds to the experimental alfa-structure.
For poly(ethylene terephthalate) a large number of structures are generated using the algorithm.
Besides the experimental structure four structures are found with a lower energy than the